metabolite_name S00016570 S00016571 S00016572 S00016573 S00016574 S00016575 S00016576 S00016577 S00016578 S00016579 S00016580 S00016581 S00016582 S00016583 S00016584 S00016585 S00016586 S00016587 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 1850 3633 2034 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 1404 2168 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 1817 1239 1124 2147 4683 1448 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 121633 128107 316881 345973 279123 325294 291114 300513 311570 279186 89288 312094 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 4781 4518 1-METHYLNICOTINAMIDE (CAS# ); M+ 4687913 4668854 4719759 6301557 5713565 4960675 3645924 3922537 4180879 2765227 2752228 2810806 5173599 5065990 4852532 2847744 3168369 3374349 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 117575 9509 135401 128085 140525 11439 19920 104514 77990 66862 202884 132572 7787 116963 10615 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 134914 97458 169981 101868 93540 76528 134023 24516 84694 81592 76344 78282 88469 140132 103252 170858 186812 129041 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 2972 5230 4473 2978 1953 4200 3816 3056 1840 6452 7556 5518 3853 3204 4179 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 87474 105986 29147 64437 55122 58061 133266 133740 80055 56083 64704 67099 53639 152183 73040 102685 76816 81369 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 451703 876615 792311 403552 339959 347498 887303 709972 443596 325937 318263 334188 359997 1504770 531678 679373 597648 536746 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 6267 7563 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 45070 61541 176907 125580 168085 159995 17723 79854 52955 126808 107986 26230 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 1056 1802 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 70410 37962 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 37861 43023 32778 30422 29237 33291 31993 33460 30046 29117 53964 29151 41338 28268 29858 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+ 5546 1924 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 1669 1495 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 2396 5035 2195 1757 2387 2347 2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 1795 1401 1879 1364 1160 2595 1443 2087 2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ 2400 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 61467 55176 36887 32150 57119 57749 69784 53708 59968 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 372467 347968 266862 226038 328696 358026 374782 234482 243194 227238 241091 226606 1781 395969 447961 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 7419 19653 34258 26252 27448 14422 10985 47282 27012 31979 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 18534 1337 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 624326 135347 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 23621 8340 42854 33401 2079 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 1060 3'-CMP (CAS# 63-37-6); (M+H)+ 32662 25697 31141 36874 30803 32673 32871 5035 35249 25125 25490 36044 33397 31155 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 1883 3348 2039 2497 2255 5387 1505 5456 1860 1017 1132 1143 1666 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 1448 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 3540 1689 2764 4926 3837 3343 3598 1584 2867 2565 2344 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 14870 15499 11162 14456 8199 7556 3232 7083 11577 10803 4028 7329 15453 13727 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 1390 1723 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 6718 4007 5376 5325 3766 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 61467 55176 36887 32150 57119 57749 71776 53708 59968 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 9756 10265 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 1232 3259 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 10829 9854 9552 16078 9462 8423 19662 21009 16491 18514 21679 12185 14401 15287 10058 13373 19411 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 28539 8671 2285 11209 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 2633 3046 1322 2009 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 4348 1691 1013 2023 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 6471 5599 3638 5187 3232 5636 7339 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 2981 7589 3509 1915 2412 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 2587 3477 7205 3472 1275 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 1696777 1540600 1372918 1070453 1107048 722714 1195404 934512 926161 1246151 1315287 1299595 1056383 951861 675533 854727 649052 678036 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 273823 242358 271122 261117 269048 225600 278529 212508 231964 300903 301434 305924 237440 188021 179847 186696 175410 177330 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 6471 1763 5187 2005 3652 5210 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 249983 210385 232838 280961 266698 205949 5298733 267965 279811 4037160 252452 324873 98492 4222910 4600254 4514548 897401 255396 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 6351 4150 2186 5837 6814 9788 7304 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 178129 194571 146141 130102 132062 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 1729 1763 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 1892034 1726695 1906195 1791962 1887240 1329792 2159470 2164382 2122369 1654027 2033233 1846439 1990048 1787949 2051504 1503557 1599363 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 208037 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 86436 301462 310631 134027 102507 130985 333069 250915 162051 108200 160683 158569 74633 429478 199368 253056 234550 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 9756 8819 ABRINE (CAS# 526-31-8); (M+H)+ 1930 2244 ACETYLCHOLINE (CAS# 51-84-3); M+ 6626 6966 4753 9558 7274 4760 2864 ADENINE (CAS# 73-24-5); (M+H)+ 2197 1942 116228 91329 1304 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 222737 95866 234081 329265 103024 39880 119277 506052 405488 87884 167012 117883 200424 124355 445380 503833 263034 226551 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 97203 116033 148647 160441 144666 125711 181916 193043 163604 172338 133863 137321 95337 155537 198351 211424 174086 127083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 4038 2943 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 61467 53364 36887 32150 57119 57749 71776 53708 59968 ADP-RIBOSE (CAS# ); (M+H)+ 1208 5049 7929 11014 4574 3962 4502 4319 6670 3058 7631 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 12921 75055 78424 16304 92547 63508 94689 96507 97424 85637 82565 88437 77346 79481 82425 96843 15839 96253 ADPGLUCOSE (CAS# ); (M+H)+ 4484 3741 4104 4485 2871 4782 3798 3252 2724 1931 4331 1865 3367 3604 4215 3731 AHBA (CAS# 76045-71-1); (M+H)+ 1448 ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] 156410 144363 116120 115445 95690 86975 92507 74525 86392 72269 ALANINE (CAS# 56-41-7); (M+H)+ 4837 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 14870 15499 11162 14456 8199 7556 3232 7083 11577 10803 4028 7329 15453 13727 15823 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 1817 2612 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 14254 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 37033 22373 63395 61999 7148 11836 21875 19302 10351 53713 6791 27485 11852 22170 41590 10520 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 4668 28358 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 4232 3989 4080 20391 23743 6541 14435 7547 5614 5460 6570 10054 3935 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 2158 3546 4443 1749 4682 4161 3599 1804 3410 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 16023 ASPARTATE (CAS# 56-84-8); (M+H)+ 54224 46518 54919 59722 61604 57874 18076 19659 24989 32746 36429 56061 40645 51785 21551 38478 41322 ASPARTATE (CAS# 56-84-8); (M+NA)+ 1914 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 85565 48861 60435 79586 38234 57707 42594 91532 67264 79175 53681 83932 72703 66138 52583 57787 59850 BENZOIN (CAS# 119-53-9); (M+NA)+ 1185 1689 1670 5291 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 118301 121334 119151 145186 135526 116623 82821 80950 96690 119783 124469 124100 98959 105846 83808 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 BETAINE (CAS# 107-43-7); (M+H)+ 249521 210623 231192 280585 266682 206152 5282602 263044 286407 1863 245636 324445 4221 4202649 7265 4496184 226171 245231 BETAINE (CAS# 107-43-7); (M+NA)+ 1989 1842 17359 16568 14596 2538 3086 2148 28609 2389 11826 17371 6083 3017 3205 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 2237570 441451 1984009 2464989 1975711 1865694 2811364 283452 2566326 2229265 2288880 2233371 1897689 1713314 2705427 1007544 3354172 2923218 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 2112 BIURET (CAS# 108-19-0); (M+NA)+ 1217 1490 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 11829 8460 15081 20286 14439 15874 10779 12433 CAFFEINE (CAS# 58-08-2); (M+H)+ 22397 13522 16340 CAFFEINE (CAS# 58-08-2); (M+NA)+ 6184 3833 4956 3980 2382 8588 8010 6732 4760 6642 7283 5992 5865 5297 2139 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 9564 41099 39443 25804 CARNOSINE (CAS# 305-84-0); (M+H)+ 2683 5458 5137 5233 2876 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 3358 7918 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 86436 305095 310631 133851 102507 131139 332984 250872 162051 108200 161290 158600 74633 429800 199368 253098 234550 CHOLINE (CAS# 62-49-7); M+ 82972 70754 60625 57715 46054 48346 67113 66549 66392 81676 81951 69824 77744 75346 71144 128775 110089 106890 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 394882 377990 361248 2259272 868799 2150800 2072973 1658009 2187652 522313 1590957 1669187 1800092 1481664 1508813 1468695 1563416 633294 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 48256 53982 49032 118802 123401 108519 155883 154129 146525 116367 134879 121654 121177 95169 110152 89174 74530 106494 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 1046 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 6181644 6914733 6921603 8946568 8101013 7108769 8299033 8473119 7687230 6705049 7567983 7854297 6426546 9092691 6536291 8782437 6884435 7881635 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 1167 CITRATE (CAS# 77-92-9); (M+NA)+ 51761 52070 84363 57536 85343 58952 109114 95680 86101 37850 95318 48633 34585 26264 31914 100626 88232 98214 CITRULLINE (CAS# 372-75-8); (M+NA)+ 1418 CMP (CAS# 63-37-6); (M+H)+ 32662 25697 31141 36874 30803 32673 32871 5035 35249 25125 25490 36044 33397 31155 CORTISONE (CAS# 53-06-5); (M+NA)+ 17058 CREATINE (CAS# 57-00-1); (M+H)+ 4808988 4690122 4412933 5754997 4867121 3090903 3129028 3624713 4813795 4752385 4661465 5086490 4484599 3989066 4252581 3795100 CREATININE (CAS# 60-27-5); (M+H)+ 141908 180564 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1766 2661 12595 8281 4799 6572 5100 3181 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 4890 2722 2654 1101 1414 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+ 2369 1478 1227 2009 1362 1048 4473 2283 1047 1421 1592 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ 3558 1124 CYTOSINE (CAS# 71-30-7); (M+H)+ 8163 6047 5908 2560 2006 9141 18629 12925 20468 10638 2385 7847 3075 3443 4118 CYTOSINE (CAS# 71-30-7); (M+NA)+ 131672 156238 192337 102434 98540 133980 156385 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 7875 11390 10071 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+ 8047 5386 1823 3911 5891 4047 3287 1579 2329 2183 2856 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1817 1127 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 7875 11390 10071 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 2754 2816 D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] 1652 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 4708 39307 6781 8059 8637 27910 6664 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 134887 26580 7200 5014 415305 DECANOATE (CAS# 334-48-5); (2M+NA)+ 30200 10005 4328 38977 43944 41360 36400 19002 42243 11594 50633 6827 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+ 1100 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 6602 7766 5614 7698 4019 4140 9187 4610 5251 7517 4832 11388 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 6414 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 17145 2719 21552 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 4584 5857 8978 1628 DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+ 2451 3274 DGMP (CAS# 902-04-5); (M+H)+ 100330 74941 96347 105060 89322 44936 173697 164040 163604 172338 86432 121497 94165 92728 198351 211424 104870 101574 DUMP (CAS# 964-26-1); (2M+NA)+ 1436 4150 4206 2272 2545 3141 3546 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 1046 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 32787 21228 68797 2897 76690 36635 28685 5779 6439 41290 13031 5815 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 14528 10034 9680 2882 10904 10259 12966 11092 9751 9840 10383 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 1036 1996 ESTRONE (CAS# 53-16-7); (M+H)+ 12228 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 2105 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 9426 20453 20681 21063 13237 7132 16684 21955 13003 17784 24907 27112 17359 27922 16287 24118 25120 21705 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+ 6747 12393 17217 11272 9973 3117 10171 15788 11663 11277 12230 10734 11504 18200 10422 18354 12119 10446 FOLIC ACID (CAS# 59-30-3); (M+H)+ 27415 22718 24622 18658 16653 12154 37761 40279 35632 35956 48437 49988 38143 43724 35645 33283 20260 25865 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 14395 15063 13017 7565 7151 4273 19544 21474 18351 17135 23220 21855 18234 20973 18616 19128 9934 11786 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 1336 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 26461 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 140702 194689 130857 141451 143736 72944 104778 132998 262812 189515 241293 288742 320468 30485 173794 189159 203913 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 37033 22373 63395 61999 7148 11836 21875 19302 10351 53713 6791 27485 11852 22170 41590 10520 GDPMANNOSE (CAS# ); (M+H)+ 2479 3586 2622 6126 3616 1354 4865 GDPMANNOSE (CAS# ); (M+NA)+ 2099 1020 2901 2057 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 1464 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 140890 132984 111582 140374 131049 110581 132802 125238 122896 137124 125762 140255 149712 190576 122756 155434 106653 120691 GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+ 1218 1464 1454 2344 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 8045 5525 3663 2119 1597 2009 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 4708 39307 6781 8059 8637 6664 GLUCOSE (CAS# 50-99-7); (M+NA)+ 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 GLUTAMATE (CAS# 56-86-0); (M+H)+ 4290510 3817550 4031289 3559021 3924050 4171377 4130776 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 2994520 3021052 3048622 3469758 2991984 2771249 2572919 2624215 3062815 2502511 2490755 2509284 2940877 2832526 2906739 2395752 2746661 2869424 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 100718 81753 140707 141246 144295 109404 135179 81642 GLUTARATE (CAS# 110-94-1); (M+NA)+ 3797 3382 4195 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 9320334 8942590 9604090 6807364 4742931 6046585 5621963 5213739 4663463 6294461 7580469 7459175 6957153 7778479 8203404 8022557 6852382 6799456 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 14200000 14200000 15700000 13000000 9239662 10600000 9657752 9063916 8569482 9997338 11900000 12300000 12200000 13100000 14200000 13000000 12700000 12700000 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 15499 14456 GLYCINE (CAS# 56-40-6); (M+H)+ 5255 6688 8268 6080 4151 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 1038 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 10561 13232 10907 5306 9597 12927 8208 11173 6538 12900 10404 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 4638 259852 219234 255190 186597 318562 297745 204782 286070 213598 266438 284929 214898 284801 213652 392268 249349 295868 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 6656 2973 1312 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 2217 6876 17785 GUANINE (CAS# 73-40-5); (M+H)+ 474463 413360 390862 346844 306540 243048 245974 260740 368783 308890 290975 326671 357798 315791 244569 221825 GUANOSINE (CAS# 118-00-3); (M+H)+ 1053002 414172 361139 295523 313603 191450 288749 219663 283946 639233 584284 420400 542570 204363 318686 342685 214601 200840 GUANOSINE (CAS# 118-00-3); (M+NA)+ 19155 18224 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 4484 3741 4104 4485 2871 4782 3798 3252 2724 1931 4331 1865 3367 3604 4215 3731 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O] 1010 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 2919 8636 8715 3700 10354 6591 9449 HOMOSERINE (CAS# 672-15-1); (M+H)+ 401888 398845 394711 483259 428787 330438 338273 427576 308104 312505 298375 390912 92408 378752 302721 367357 389461 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 6966 3547 8150 6818 8021 8097 7739 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 14703 5878 10265 10701 7880 6944 9405 9545 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 2106 31075 INDOLE (CAS# 120-72-9); (2M+NA)+ 1569 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 70204 120435 128775 71610 61053 55688 94005 84146 89902 49830 40351 37591 96778 130749 103574 97652 95790 102519 INOSINE (CAS# 58-63-9); (M+H)+ 1415120 784738 646467 664707 463455 57794 10605 517339 720470 857588 661900 1083664 505880 608837 782218 545116 448742 INOSINE (CAS# 58-63-9); (M+NA)+ 391483 173817 293232 375095 398914 421511 222833 172728 259513 214440 416839 369450 454994 285628 258347 341352 296824 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 34900000 36900000 35300000 35000000 31600000 25800000 29300000 26800000 28700000 29500000 28700000 28400000 35000000 32700000 27000000 26600000 32000000 32400000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 182351 172912 182504 173322 189096 187850 172167 190679 151045 9542 187965 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 269289 237675 308020 247094 241463 274577 228365 263575 250546 298497 275370 355382 288717 309414 217446 253846 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 1271707 1154838 1066498 1460315 1210106 1089439 1291058 1249238 1206459 1270769 1222009 1377917 1367821 1670787 1312757 1478875 1015194 1168042 KYNURENINE (CAS# 343-65-7); (M+H)+ 708261 802959 595908 337433 265966 200910 713329 792422 587475 1199766 1065215 815935 92390 97928 86727 425547 333642 323031 KYNURENINE (CAS# 343-65-7); (M+NA)+ 14561 7865 12022 10095 4310 6574 17461 17355 13806 27617 21651 17502 5584 9171 8950 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 401888 398845 394711 483259 428787 330438 338273 427576 308104 312505 299961 390912 92408 374074 302721 367357 389461 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 205556 316881 345973 279123 325294 291114 300513 311570 209628 279186 312094 L-ARGININE (CAS# 74-79-3); (M+NA)+ 3772 4430 5975 3472 6569 7047 5761 5443 5393 4447 6726 3343 4816 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 28438 35217 39956 54737 46302 52381 31515 53999 66947 47222 56930 57804 48961 25348 44022 90405 62372 L-CARNITINE (CAS# 541-15-1); (M+H)+ 1131513 1159931 1149819 911857 780769 679991 1126430 1240711 1316373 730778 728051 687199 470556 386757 446291 1116688 1226549 1280953 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 54810 61966 54084 45031 46539 48891 38144 47522 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 3955 2589 2589 2032 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 2754 2816 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 1023618 1101239 953319 1242041 1105841 915236 1118544 1091305 1029597 1131220 1108540 1122212 1273456 1457715 1107633 1347266 991853 1147843 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 1415130 1345417 LACTOSE (CAS# 63-42-3); (M+K)+ 13067 12151 14618 17934 17587 15601 19116 47582 2834 LACTOSE (CAS# 63-42-3); (M+NA)+ 3626 1753 4513 6908 39307 6781 8621 8059 8637 27910 20476 6664 3493 6840 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 3653 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 10005 9089 7022 6742 5030 4289 3695 5355 4824 5096 5765 5732 4335 5348 3893 7269 3801 3894 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 2479 3095 1498 1623 LEUCINE (CAS# 328-39-2); (M+H)+ 34900000 37200000 35400000 35000000 31600000 25800000 29300000 26800000 29200000 29500000 28900000 28400000 35000000 32900000 27400000 26600000 31900000 32600000 LEUCINE (CAS# 328-39-2); (M+NA)+ 182351 172912 182504 173322 189096 187850 172167 190679 151045 9542 187965 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 2470 10170 33552 3052 4099 2752 80545 9937 28369 6240 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 1011 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 1485 LINOLEATE (CAS# 60-33-3); (M+NA)+ 1781 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 15917 16642 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 3020 LUMICHROME (CAS# 1086-80-2); (M+H)+ 23415 22295 12649 14847 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 120923 106594 78582 46311 28146 25460 26173 23195 21298 71692 78432 69082 79180 78883 57108 33481 21107 22452 LYSINE (CAS# 56-87-1); (M+H)+ 131021 120498 154241 146622 119397 77010 61708 68782 60987 123808 111916 51915 LYSINE (CAS# 56-87-1); (M+NA)+ 7299 2994 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 1311 MALATE (CAS# 636-61-3); (M+NA)+ 8208 6879 6212 3866 8271 4019 10559 10208 2374 1523 MALEAMATE (CAS# 557-24-4); (M+H)+ 20282 38581 8474 14619 39374 38943 3117 4373 22597 6495 6521 MALTOSE (CAS# 69-79-4); (M+NA)+ 3685 1753 4513 6866 39307 6781 8621 8059 8637 27910 20476 6664 4426 7918 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1817 1127 MELIBIOSE (CAS# 585-99-9); (M+K)+ 13067 12151 14618 17934 17587 15601 19116 47582 2834 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 MENAQUINONE (CAS# 11032-49-8); (M+H)+ 1842 METHIONINE (CAS# 63-68-3); (M+H)+ 7473447 7653896 7590589 6937580 6369410 5162308 5333129 5723145 5859764 5868067 6259922 5988413 6472745 6643274 6497305 4802631 4740906 5083400 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 5212 6211 9389 16450 17671 12176 27616 4682 3535 7301 6475 1851 6345 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 101750 151906 139606 115458 135080 119710 153233 143813 134691 91039 118796 98513 46619 159632 138626 140765 127948 132140 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 9825 4835 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 1360 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 61467 55176 36887 32150 57119 57749 71776 53708 59968 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 3926 3399 4176 6259 3840 3648 2495 3156 3842 2336 5084 4762 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 1774 5027 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 1774 3835 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 6601 9104 7575 4150 3331 1949 2110 5673 5389 4907 5372 8071 6804 5469 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 44891 51373 41511 21909 17826 15209 20452 23481 18728 33307 33210 28567 27197 30561 21752 47794 35222 30994 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 4297391 3810848 3344941 3588372 3924050 747483 790538 524113 616646 694925 833626 719209 4158112 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 2946037 3017361 2995932 3462768 2994657 2820206 2575011 2697840 3120835 2496155 2500635 2460313 2931954 2762625 2974278 2398253 2698913 2881654 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 67117 53871 49025 65234 44433 75034 79374 77018 88853 80750 81908 78761 59815 53860 65216 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 2374 2451 3099 4378 1781 3191 3372 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 2344 3151 2461 1418 3637 2447 2454 1591 2348 1506 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 2466 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 1522 2106 5192 4523 3333 4424 5581 2557 1726 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 1774 5027 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 44108 25110 50577 39967 36544 23581 215079 194924 235272 44917 79476 67774 55684 44239 76093 46159 55519 76960 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 3623 1195 4096 9272 6197 10286 6626 9466 8493 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 3840 1555 12744 8916 5129 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 1820 3995 1661 1676 2867 5895 6364 2913 3209 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 20141 18299 41832 19731 21453 42203 28637 17362 16774 21597 14996 22569 21221 25024 23223 38077 23389 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 4285005 3815079 4039945 3565460 3924050 3889579 4136452 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 62463 54299 54121 65234 44433 75034 79374 77018 88853 80750 88589 78761 59815 53860 65216 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 10564 24659 8711 4127 5122 6533 8459 25697 9713 6962 6679 9365 16966 10180 5137 9354 6107 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 26586 40049 43073 30682 42431 14292 34998 41063 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 4736 2350 7225 NAD (CAS# 53-84-9); (M+2H)+2 332690 367319 384689 530597 470307 469088 505814 482143 474484 312566 394711 389074 375722 368507 389993 473802 497038 492215 NAD (CAS# 53-84-9); (M+H)+ 1324265 1419643 1272194 1440657 1292862 1249775 1321854 1365848 1246896 1710731 1419488 1516997 1414184 1580312 1325036 1681934 1337532 1353690 NAD (CAS# 53-84-9); (M+NA)+ 20047 20701 27958 26479 28929 29906 41766 41214 33019 31038 30734 33221 24264 22035 28434 35047 26505 22399 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 544529 498269 345985 338502 346930 287016 280043 252310 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 10761 9872 15136 30240 13919 3450 14787 NICOTINATE (CAS# 59-67-6); (M+H)+ 656073 473379 515796 337898 287284 636248 607746 734022 484956 532405 537842 665188 557345 588770 498611 420588 553720 NONANOATE (CAS# 112-05-0); (M+NA)+ 5923 NORADRENALINE (CAS# 51-41-2); (M+H)+ 122308 97977 120636 117888 118328 94953 171800 181694 165909 122180 161258 145566 139092 109023 136109 108804 124377 145503 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 26940 23300 28457 NORLEUCINE (CAS# 327-57-1); (M+H)+ 34900000 37200000 35400000 35000000 31600000 25800000 29300000 26800000 28700000 29500000 28900000 28400000 35000000 32900000 27400000 26600000 31900000 32600000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 26900000 28900000 26100000 23500000 21400000 17000000 23800000 25700000 23900000 22200000 22300000 21100000 25300000 25100000 23900000 23400000 20900000 21500000 NORVALINE (CAS# 6600-40-4); (M+H)+ 5280767 5240591 5211652 4746906 3368606 2658825 5307277 5251789 5383002 4037160 4149834 4135418 4615452 4222910 4603416 4685595 3651026 3995546 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 3185333 3127173 3085064 2838933 2503292 2080606 2961512 3008413 3176640 2189363 2383313 2427020 2639883 2488752 2502277 2596447 2665952 2904787 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 3144290 3340244 2794556 2387488 2136250 1815497 1735137 1660538 1428688 1830553 1847462 1882784 1410128 1856145 1350001 2181542 1606532 1506225 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 1425 1264 1558 1999 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ 2438 2569 4385 3475 4382 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ 67106 64714 56472 83896 65009 71744 55793 57951 74029 79704 71908 72436 O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ 67106 64714 56472 82462 65009 71744 55793 57951 74029 79704 71908 72436 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 12936 1824 OLEAMIDE (CAS# 301-02-0); (M+H)+ 1142 1706 OLEIC ACID (CAS# 112-80-1); (M+H)+ 1046 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 601224 316736 481524 541207 371199 630789 52450 449723 486022 581420 784217 27713 19620 502242 389288 633925 388997 539823 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 35457 3250 6428 2103 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 2887035 2713325 2464889 4343737 3992502 3126652 2972006 3050050 2966253 2561799 2337760 2541085 1894912 2261067 1850830 1411800 1264636 1264409 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 14200000 14200000 15700000 13000000 9239662 10600000 9661936 9063916 8569482 9997338 11900000 12300000 12200000 13100000 14200000 13000000 12600000 12700000 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 9320334 8942590 9604090 6806620 4742931 6046585 5621963 5213739 4663463 6293702 7579914 7459175 6957153 7777564 8203404 8022557 6847254 6798811 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 3716 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 184087 238488 225629 347461 292172 321981 103251 106393 74725 222729 219414 209485 431358 1183013 596493 145050 107064 106504 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 131400 185674 164887 264572 221399 235226 80642 81120 55551 156700 156233 137332 342137 908086 454597 105006 78824 77985 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 1996725 2199977 1832680 1904087 1698148 1368352 2892279 2888271 2447548 2359889 2393905 2160920 2021767 2286167 1834218 3324324 2677690 2627192 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 3167181 3517048 2958532 2951726 2647409 2017443 4271198 4374818 3729456 3513903 3643104 3255185 3187138 3554849 2898059 4829596 4066488 3954507 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 23955 22149 22931 29886 54064 45037 36357 26848 45815 38398 12881 34179 PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ 7913 15753 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 26900000 28900000 26100000 23500000 21400000 17000000 23800000 25700000 23900000 22200000 22300000 21100000 25300000 25100000 23900000 23400000 20900000 21500000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 411314 368344 413537 387245 363790 336009 422391 410206 423645 391141 392708 376267 377520 329551 419462 363725 355456 356493 PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+ 520012 431258 575759 741182 574854 965042 693831 656416 433437 347974 339154 425540 PHTHALATE (CAS# 88-99-3); (M+NA)+ 5693 4159 11020 14121 6858 28258 18304 8406 1811 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 11361 9763 7554 53796 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 75357 28726 515796 337898 287284 636248 607746 734008 484956 532405 537842 2859 557465 588823 498611 420588 553720 PINITOL (CAS# 10284-63-6); (M+NA)+ 5212 6211 14929 20479 17671 12176 27616 4682 3535 7301 6475 2818 6345 PIPECOLATE (CAS# 535-75-1); (M+H)+ 34867 35640 43305 53432 46465 41856 32902 29274 32729 27712 29828 27767 41105 32631 41566 25033 36168 33033 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 30460 28184 32569 28728 23300 32743 34347 35501 25504 36696 21284 18567 25735 33140 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 2107 2899 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 2464 2330 2375 1925 1035 2000 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 2417 1842 PROGESTERONE (CAS# 57-83-0); (M+H)+ 1325 1388 1527 1123 PROLINE (CAS# 147-85-3); (M+H)+ 2242767 2145231 1998373 1874565 1555260 1396040 2009663 2140959 2351755 1448865 1477894 1384638 1423355 1346006 1392056 2416235 2773607 2713753 PROLINE (CAS# 147-85-3); (M+NA)+ 1715 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 4976 4493 3151 2560 1366 1921 1702 4805 1007 5359 2874 4207 2794 PTERIN (CAS# 2236-60-4); (M+H)+ 1783 2879 PURINE (CAS# 120-73-0); (M+H)+ 1289 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 23934 20789 19122 22283 19585 24792 16391 23827 21560 21729 24980 24518 20250 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 19198 30844 12656 23677 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ 78330 77985 68719 54615 55733 36958 51647 51785 49199 56779 48611 54515 52322 66031 52396 54758 41849 41573 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 1028762 1037720 970041 807114 782607 578491 1087432 1097007 1029636 968030 1169572 1188525 1080399 1106228 1015094 926835 713384 849211 QUINATE (CAS# 77-95-2); (M+NA)+ 1785 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 1988 1180 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 52702 42135 64529 59250 49714 77923 50484 56085 54606 82480 54393 70162 71638 44526 47078 52357 67826 RAFFINOSE (CAS# 512-69-6); (M+K)+ 20408 19072 13420 16602 15716 13816 65909 41528 53151 21928 25066 18125 56264 39676 44752 39043 23722 24518 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 7538 7084 5084 7518 3774 40338 29976 26515 16430 22623 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 14908 8942 7001 5103 4210 3151 7804 7542 9206 10104 8131 8297 7918 9523 8365 9065 5151 6082 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 38471 22992 17856 11954 9166 8041 23904 22525 21082 24535 27513 25677 23065 25630 23936 25018 16176 17459 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 251067 244521 200345 141504 100089 88249 90320 77723 237889 163566 172920 154709 184921 116187 97806 99131 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 100303 115937 77852 78131 77474 211589 76955 41705 337285 128963 67374 92404 79505 52895 222832 50707 50226 56674 SALICYLAMIDE (CAS# 65-45-2); (M+H)+ 3190 SARCOSINE (CAS# 107-97-1); (M+H)+ 118301 127859 119151 150762 135526 116623 82821 69121 96690 119783 124469 124100 103850 112517 83808 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 4147 1443 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 2987 3612 7272 5360 13583 2401 3667 2656 1746 2308 4922 8069 SERINE (CAS# 56-45-1); (M+H)+ 30967 30302 30837 27082 23342 18024 24315 24837 23894 23331 21106 24183 26178 24292 21070 22016 24993 SHIKIMATE (CAS# 138-59-0); (M+NA)+ 1217 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 370609 458980 813500 694462 691262 647680 759423 825436 205463 338341 488808 572528 60684 114599 52643 184993 358756 397449 SPERMIDINE (CAS# 124-20-9); (M+H)+ 338346 327516 262184 96327 75369 76669 342675 156077 260928 231424 168619 214579 123803 131343 49915 135242 103824 134322 SPERMINE (CAS# 71-44-3); (M+H)+ 3828 2546 2817 4039 4914 1983 1520 3330 5117 SPHINGANINE (CAS# 764-22-7); (M+H)+ 5330 16653 18627 9264 5144 7306 17352 44457 4533 3982 4739 42227 17963 14722 12893 12337 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 12745 43524 43048 20821 15599 18415 60533 48290 23698 9305 15125 13374 11711 107400 37155 47893 37230 38108 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 18686 18211 7639 25192 20456 5419 49235 16926 20582 15887 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 149276 151772 75268 213517 157959 75793 385718 128576 176359 130006 133117 SQUALENE (CAS# 111-02-4); (M+K)+ 1006 STACHYOSE (CAS# 54261-98-2); (M+K)+ 15467 13811 9624 11389 10784 8320 35089 21075 30462 14045 10820 11293 24232 18786 22805 18275 12121 11866 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 6647 4287 1353 34307 17302 21778 9197 10332 6954 21209 17919 8796 6618 8050 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 20051 19750 34839 22696 21409 16107 19205 SUCROSE (CAS# 57-50-1); (M+NA)+ 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+ 3293 TAURINE (CAS# 107-35-7); (M+H)+ 49409 43879 36409 69564 84767 75515 TAURINE (CAS# 107-35-7); (M+K)+ 17127 20067 14651 13888 5073 3924 4466 8135 23182 28712 TAURINE (CAS# 107-35-7); (M+NA)+ 22578 16544 18505 12039 16938 8821 29935 33378 36142 14453 17786 4912 5339 30873 25727 33371 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 29370 17069 32598 21056 16355 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 44639 53530 6232 28615 7109 19926 24598 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 21913 26116 20447 20218 13788 33655 37349 36094 29482 40545 42886 41208 33659 44761 18923 19903 30663 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 23955 22327 22931 21010 30242 54100 44690 35503 26848 41036 39263 45168 13051 31019 THIAMIN (CAS# 59-43-8); M+ 340402 323038 338837 376647 347081 322788 340210 347362 357396 360633 382591 393740 381275 373453 388752 273603 266634 301082 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 74191 73198 76169 81168 74322 64149 71861 78087 77786 65165 80814 84026 74983 79253 83494 52598 51374 66062 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 121633 128107 316881 345973 279123 325294 291114 300513 311570 279186 312094 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 3118 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 6471 5599 3638 5187 3232 3669 7339 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 16023 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 1597 4254 2734 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 5591797 6463139 5466346 4712035 4799320 4205242 4162906 4734431 4173346 4769843 5211635 4284194 4859360 3594775 3738198 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 383867 396256 382559 229517 367431 353854 326687 330427 367230 326980 343556 332414 331227 349515 279621 292676 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 2955 7304 4113 5310 1929 7745 TYROSINE (CAS# 60-18-4); (M+H)+ 17200000 18300000 17000000 14400000 13900000 10400000 14800000 15300000 15300000 13000000 12400000 12700000 14900000 15600000 14200000 13400000 12500000 13000000 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] 2884 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 10859 29008 31239 32007 37912 27708 23296 30319 21918 12608 21728 19880 24029 21899 28549 15021 20423 21305 UNK_100.0012@0.7570007 2333 UNK_100.0016@0.5446503 56705 61106 49740 107128 68294 160067 23560 31711 20965 122796 109145 91760 20671 56599 49763 UNK_1002.5064@10.512392 15762 1163 7370 3181 21745 15212 19896 26532 18059 13488 UNK_1007.3734@8.384863 24248 26259 19513 22598 20174 17026 23988 23998 19803 17369 15515 14614 11078 14496 10514 35935 26790 25707 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26222 24199 26250 23465 39335 30689 20258 UNK_918.5932@22.799667 41045 56044 61349 56327 34016 120272 26122 95997 60873 68864 59567 62225 81528 80875 UNK_919.5308@24.181797 67150 74819 66424 67832 90914 93400 62148 75599 64258 82647 101067 81345 UNK_919.9977@25.725924 65225 170466 181958 67694 77866 225689 211000 134067 108539 177466 176442 57451 184760 117562 223219 200276 195524 UNK_921.5508@24.574928 186675 177099 208880 178383 159996 211674 184523 225010 UNK_921.5509@24.552689 206683 176349 179394 198914 210879 201000 211393 140319 133564 226185 UNK_922.4992@24.218594 89033 165527 175529 92911 80655 98796 189371 75797 106311 134017 133003 57675 168639 133864 170356 152501 148890 UNK_923.4805@22.484444 15567 3608 2873 UNK_923.563@24.798801 549076 365956 430023 470361 443170 436834 472017 357075 440113 582641 UNK_923.5666@25.12016 128895 51455 60545 UNK_924.2131@22.559132 19457 12245 19876 11132 6227 15531 8713 18894 18885 5855 5179 7584 19844 15370 10034 5968 UNK_924.5486@22.313826 231789 216676 217788 237803 203582 262014 213782 212503 250831 230058 228916 252186 222058 246912 225438 262083 200918 240734 UNK_924.6319@23.086496 25542 27014 19137 21283 25658 21837 19853 25281 23712 4452 25898 21403 25784 24086 UNK_925.4693@24.593927 9288 14099 15597 7330 8074 15824 17034 9448 12175 9385 13156 11446 12590 15874 11717 UNK_925.5798@25.40256 1168266 59888 38501 368806 547662 822647 51376 1068288 1206291 254552 82051 812204 65044 377410 127495 326298 247018 UNK_926.5013@23.888525 19599 7645 15426 21476 11102 22055 8379 30981 20476 32947 24360 UNK_928.2206@23.651543 3711 4588 6512 4047 3898 UNK_928.5149@24.216429 117229 191165 139176 120158 109487 123108 139098 124031 141601 147214 158577 134975 181316 178255 141144 164804 UNK_929.0661@22.94826 5033 UNK_929.0748@23.221022 12826 4879 14887 4566 UNK_929.4888@24.74968 21817 51007 51244 41959 30012 37515 55676 31153 16741 38223 39931 10744 51587 34631 41054 45315 UNK_929.4956@22.490093 6634 4008 6201 UNK_929.6092@26.628244 105660 125134 169872 181901 195594 139631 182561 130318 182186 107265 265314 296796 293580 UNK_930.2358@22.55947 30561 16576 29372 21682 15061 22158 16224 27531 14533 12836 15930 23340 25610 18163 13850 26442 UNK_930.6304@23.429884 78380 46861 81531 85705 16875 74382 76928 49271 73092 31772 88151 70827 62131 62232 58027 7522 82376 UNK_931.4837@24.29512 57739 55464 69014 42188 33896 51863 101472 54555 48802 42631 28535 50470 37197 58197 85382 75709 UNK_931.5543@25.470566 78432 42881 4293 83003 100778 50402 94647 86863 62615 77651 19754 114751 13972 52311 28002 UNK_931.5579@25.25248 11986 UNK_931.6275@27.33645 68148 196337 65083 95810 126702 160750 116543 56907 95426 110603 39460 227738 160405 217576 170540 199807 UNK_933.4956@24.552734 128127 92609 119887 80987 87869 123466 111532 129487 99174 99327 132599 91851 UNK_934.3174@2.6219237 37840 39356 31423 19215 13898 14957 25483 29314 25576 19249 23268 21129 27902 27344 31551 39924 28983 25321 UNK_935.0957@23.22371 3761 5430 3876 4067 4070 3957 5240 3525 5282 5316 4129 UNK_937.5039@24.152643 90457 34922 112838 51792 56979 108391 4980 67204 70523 35886 55854 125141 121572 37503 UNK_937.9753@25.750683 67706 68637 36110 34965 41386 88579 96605 69648 81072 85586 26735 64643 54722 87273 99200 UNK_939.5217@24.521265 184446 210461 201819 198278 154336 189130 216443 219939 209735 199695 220476 225882 114415 195542 158693 208828 190955 211690 UNK_939.5231@24.523918 185024 210461 198278 172396 189130 216443 219939 210386 199695 220476 226531 125029 195542 161748 208828 190955 211690 UNK_939.5627@23.552841 54123 UNK_939.5676@23.742 27043 30811 21182 53477 62433 77199 16400 UNK_939.6335@27.263412 16545 78564 38008 39993 58195 26177 16831 45721 29633 7800 106529 56869 45364 35853 48591 UNK_940.616@22.769577 23454 6818 UNK_941.5316@24.533611 39679 25456 UNK_941.5358@24.79535 147070 87841 98666 145681 112423 85425 117916 95836 124403 110181 88722 143931 80367 123422 105135 82563 UNK_941.5719@23.837898 32332 64622 13891 19842 55655 23858 17209 27631 44685 21776 10306 58686 23792 58200 UNK_941.849@25.764326 38477 26768 25708 33141 31064 33943 27236 30809 48427 52343 51013 50808 40623 17885 35700 33183 35660 UNK_942.4885@22.305801 10822 4736 10638 9337 13379 8952 10846 11611 10110 11916 6428 11375 8713 10582 7736 9050 UNK_942.4963@13.938415 12814 9959 12825 11127 9886 8003 8253 10384 16413 9632 11391 16938 11922 8852 10379 9977 10735 11579 UNK_943.5331@24.132538 31955 52444 62932 46469 22904 81000 6083 48734 33952 52150 14803 8150 48929 68736 95819 72783 UNK_943.5494@25.461536 13024 UNK_943.5546@25.287672 280617 183088 22768 198961 183410 20009 25352 14245 88612 33279 77389 UNK_944.4765@24.233173 26786 55639 23801 20792 23607 30611 42256 33623 34878 46315 38815 37529 UNK_944.6163@26.726475 40729 36226 18494 51865 53435 78034 60023 59282 89302 82703 81736 60200 75590 59678 12446 UNK_945.4916@24.47008 73976 47511 58319 38892 50610 85124 32538 56736 64774 33344 41852 66836 65250 68713 UNK_945.5491@24.32042 70969 76391 83604 104269 86634 99420 103230 46914 96148 64685 77564 74161 48888 78197 74222 133843 125299 129721 UNK_945.5663@25.895403 46852 UNK_945.5749@26.18548 5928 23428 116918 3562 7155 UNK_945.5751@25.949171 389270 79593 116774 9127 28718 28242 UNK_946.0275@25.891037 30676 174505 52318 43668 230960 214848 117996 111336 148133 29179 143304 115764 210442 44472 UNK_946.5465@22.555582 30413 55143 27348 23404 30829 9981 30924 26129 43627 17757 27423 50503 22762 30852 51864 UNK_946.5525@22.491941 8294 5646 UNK_946.5808@22.325281 43557 38286 38343 39731 33132 35691 34651 38027 43803 33467 40023 45329 36335 45374 40455 40450 39893 35390 UNK_946.6207@23.086668 84856 9179 66737 80596 65165 61079 19008 37101 82872 78102 69919 84223 68598 10190 77765 54248 65633 73440 UNK_947.5655@24.646765 43776 82670 46121 64948 46108 38207 85711 50086 60529 66987 44326 64216 41559 81299 68135 UNK_949.4682@24.524218 5602 9262 10822 5123 3048 5496 13415 12878 9132 5090 7501 7986 2299 6091 7265 11082 11342 12705 UNK_951.4837@24.445965 92390 156786 186691 96356 80759 112377 184887 169984 127883 83094 107247 105529 47489 157482 113166 140960 148059 127710 UNK_952.6785@23.418594 38536 26090 43728 37277 4504 36528 19926 42817 36640 43416 34804 30591 13588 41432 UNK_955.3802@8.064924 123009 128837 105401 127254 108851 91486 103818 101599 86155 83438 72412 70425 45668 57944 42680 177339 130785 127939 UNK_955.4774@24.147947 43173 46026 51406 31557 18633 81338 24765 41259 24890 41519 7379 44548 54490 69034 39532 UNK_955.6264@26.729258 5970 UNK_955.6271@26.944538 50260 21087 72141 65438 119944 20036 42704 67079 105658 105841 55924 29207 125835 90113 137791 129627 UNK_957.4966@24.442797 175585 209995 211872 181643 150273 162015 210716 193590 157201 169294 187509 188694 104987 112636 167015 166800 147397 192586 UNK_957.556@22.541945 8411 30861 27625 24044 28086 22180 29216 24063 21408 27199 17444 UNK_958.9595@0.56203246 55655 269114 56829 77574 69601 65949 60880 67524 93431 69789 62143 69194 57729 58057 67442 64625 80070 78178 UNK_959.5125@24.905348 151141 160898 167960 1676 182200 112147 172779 13700 UNK_961.5053@24.525059 13479 4253 3137 12058 11618 15928 4980 10388 19581 16824 10782 26700 1660 8891 6534 11435 8628 UNK_962.6319@22.781364 35769 18551 47739 21507 96579 14642 72470 26980 23523 30991 61046 20258 53528 64341 65983 UNK_963.5144@24.27779 97464 UNK_963.5148@24.423801 59629 54663 59522 62384 51865 77686 26594 23089 32776 46171 89307 UNK_963.5197@24.292744 100193 55730 65985 66588 103204 83355 69603 UNK_963.5259@24.451998 59093 50672 80709 31840 21990 35320 UNK_963.5292@26.21879 2485 70497 5719 6911 25995 UNK_963.5369@25.940065 151228 11799 11721 170185 12913 UNK_965.5288@24.67271 155270 194253 189388 176129 143043 194297 194419 203612 193876 207613 204070 146523 179208 125808 213071 UNK_966.5993@26.708994 63819 36829 24818 78537 66419 116962 38611 4643 74530 135144 111340 103539 38938 3846 89481 67281 66572 54831 UNK_967.5537@25.205616 182685 8250 10291 172894 153667 25776 60277 158905 UNK_968.5704@22.320023 198764 197102 180107 214346 193291 226865 182947 194908 225905 209190 205034 215911 180791 201337 202110 211083 181283 199935 UNK_968.6701@23.08122 21991 2061 21833 20781 22801 18445 25767 22469 24051 25509 2013 21367 UNK_970.5472@22.60329 29593 56113 37926 30500 36253 26819 49296 59532 35731 26084 17071 84200 77294 32169 39897 43225 UNK_970.5569@22.943226 6042 UNK_970.6374@26.842928 141785 137564 210746 10100 243788 21487 224572 59442 20283 179356 16834 169143 UNK_970.6458@27.10405 91651 88556 UNK_971.494@25.048634 10739 UNK_971.5006@24.883535 77696 97398 81611 53831 122655 UNK_971.5064@24.681448 42946 115003 74009 63032 106691 72855 52128 137051 UNK_971.5072@24.749516 75017 79508 69914 45655 UNK_971.5146@24.87239 92284 106547 UNK_972.6611@28.218851 36782 154731 170383 43509 35829 60049 7780 154903 154891 205367 227773 36531 131920 146362 174868 170850 UNK_973.5822@24.814129 13443 24727 8762 30939 27528 38468 21600 27472 25947 28595 28709 28179 16811 16552 35304 27060 UNK_974.6551@23.419455 132584 75979 125314 129262 13499 116715 59910 131020 52914 135219 66212 131748 123724 92748 104050 52856 135382 UNK_977.3631@8.0648365 73603 76175 63946 82535 69166 56356 64601 63445 55164 49063 44578 45453 27200 32705 26070 104282 81114 74794 UNK_977.4945@24.590988 63640 154298 65993 62408 89496 155626 139839 80774 61907 83578 81761 45627 117613 124435 UNK_978.6196@22.468224 33362 17060 26082 10313 10172 48280 42460 36331 30781 12229 33944 18711 27428 25260 50571 37423 42901 UNK_980.6587@19.89934 38098 40469 42167 47315 44706 40862 42429 37617 34296 44612 30806 38214 40942 46944 41613 38115 36974 43330 UNK_981.4825@24.37046 84103 80185 44711 51447 32687 87241 85607 42351 42490 46179 24720 47110 47473 69403 UNK_981.4853@24.339619 21983 76453 88979 43771 38674 41692 20822 20521 46179 55607 46650 47668 68427 UNK_981.6556@27.700724 68060 53328 44841 38105 3844 41511 95100 84552 UNK_982.0162@25.746195 49973 48641 16853 10711 18568 80234 62088 31335 18349 45496 9965 61025 28561 64222 50993 48832 UNK_982.6727@19.897787 4117176 3831399 3542409 4234477 3802459 3312424 4056511 4046899 4305617 4511038 4733875 5181384 4322675 5601354 4412840 5355344 3357564 3957967 UNK_982.6731@19.555529 250678 249336 214131 274369 245417 222230 245196 248488 226146 273253 248562 270060 269690 381143 254474 339961 204840 241339 UNK_983.5103@24.628405 155560 139445 134698 139840 110369 146353 127987 145822 110999 146085 UNK_983.5512@22.603378 14918 UNK_983.5748@22.600029 19936 35373 25795 13014 10860 21922 17107 11575 13719 30742 19435 20563 14488 20223 UNK_983.987@22.439846 13469 13006 15808 13143 20185 13738 15494 UNK_985.5004@24.292786 3508 UNK_985.5021@24.402893 4079 2965 UNK_986.5254@14.2133665 11598 7964 12189 9769 8064 6731 6995 9269 15683 11181 9792 15007 10856 8402 7206 9893 8964 10485 UNK_986.5278@22.31302 9581 7586 8743 5909 10764 8125 7735 8927 7948 11897 9943 8376 13305 UNK_986.5441@22.581818 66082 55932 38822 53259 75304 35082 48535 73929 26093 51560 73327 UNK_986.5551@22.908007 6004 UNK_987.5361@25.613594 7671 7480 23478 69442 51529 71037 UNK_988.5561@22.636068 70669 42334 57292 50149 32531 39136 63686 71706 44636 43575 59419 48181 46444 49215 85491 UNK_989.5285@25.070019 4843 UNK_989.5289@25.208286 44304 49250 19443 28372 29946 33934 26375 5279 UNK_989.5304@25.481335 3731 UNK_990.0052@22.44083 16241 19163 22033 20115 17948 20090 18826 19072 22602 20145 33833 24062 13770 UNK_990.4875@24.222046 52761 114026 120717 54558 48502 49439 120641 113042 51507 65331 71254 30930 110633 75436 113506 75069 UNK_990.6033@22.329716 22962 20684 20127 23050 19351 17809 21081 23091 21412 23888 23974 20321 18154 27094 19329 27549 18520 20393 UNK_990.649@23.081861 119262 10237 93429 114597 92297 102619 38147 62163 114678 111832 124521 103476 15064 113151 78978 107445 UNK_993.3279@8.065314 40647 42045 35936 41711 36643 31814 35702 33068 29190 27137 25158 24940 14897 18733 16315 56242 44512 40588 UNK_993.7099@25.528229 27535 72706 85241 101302 117103 91452 69219 70872 98006 76529 135597 87716 UNK_994.0197@7.1451387 12384 3394 11460 12753 2684 151565 48904 80365 49861 36570 24357 UNK_994.2024@25.694574 37057 22099 28349 51865 42120 26527 37234 38309 55078 51832 UNK_994.5204@7.1487126 7606 6895 7502 92975 31480 50079 30150 21151 16286 UNK_994.6333@28.24254 97843 215879 237016 102410 83641 129639 89685 109119 264176 284067 370450 427551 121624 6579 252420 231997 252935 268614 UNK_995.7289@26.42972 63746 110899 159790 71161 41476 74949 317120 196463 162610 146186 266717 259548 41823 41558 137810 361604 346104 285197 UNK_995.7296@26.42972 63904 110899 159790 72605 41242 85580 317026 196463 179522 148277 265141 270376 47301 41558 137857 361978 352226 268731 UNK_996.5013@24.219614 56002 103812 59600 50722 60868 87165 71382 59493 73149 75424 28886 91706 94424 83700 75556 74872 UNK_996.7043@23.407839 49139 38585 5725 56585 18495 36252 22654 40496 36361 34061 33398 42045 15955 58208 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 1037 URATE (CAS# 69-93-2); (M+H)+ 53666 URIDINE (CAS# 58-96-8); (M+H)+ 22836 10137 2484 URIDINE (CAS# 58-96-8); (M+NA)+ 147957 58515 42102 26538 15409 31289 16762 37222 58906 48474 26108 38703 27288 24219 18589 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 1187 1085 UROCANATE (CAS# 104-98-3); (M+H)+ 33045 8176 43344 5235 29961 7087 22623 28306 29313 37334 26061 33142 URSODIOL (CAS# 128-13-2); (M+NA)+ 17145 2719 21552 VALINE (CAS# 72-18-4); (M+H)+ 5341122 5242998 5211652 4814638 3368606 2658825 5307277 5251789 5594289 4037160 4149429 4164647 4612788 4222910 4603416 4519066 3651026 3995546 VALINE (CAS# 72-18-4); (M+NA)+ 20826 17359 14596 32576 33386 23083 11765 23270 9814 XANTHINE (CAS# 69-89-6); (M+H)+ 74389 46389 47466 48995 43002 30424 68685 61432 61059 53423 39400 XANTHOSINE (CAS# 146-80-5); (M+H)+ 41640 39367 14751 10543 8083 23490 23959 20788 32741 32546 28305 39539 39283 36965 20064 16959 16330 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (2M+H)+ 15148 10173 6461 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M+H)+ 1380 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 8002 7426 4517 5679 4596 2578 6396 7701 5740 4806 4158 5601 7452 6543 4034 8110 6641 8039 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 21646 10329 6396 36713 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 6162313 6914733 6905322 8953278 8101013 7108769 8299518 8473119 7684097 6705049 7567983 7854297 6426546 9092691 6536291 8776292 6874302 7881635 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.025 1.06 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.0656 0.675 440473 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 153.0781 0.51 4581 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0481 0.846 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1127 3.059 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0716 0.665 457 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2895 22.92 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2942 22.738 5283468 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 122.0732 2.923 7409 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3307 22.317 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3335 22.255 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5873 25.316 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5873 25.533 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.317 22.966 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3197 22.715 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3201 22.442 9547068 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+ 252.0875 2.096 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 252.088 2.108 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0869 2.101 65058 2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 241.1464 10.841 40791 2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ 95.0373 1.728 8871 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0588 3.584 12046 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.069 0.793 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3984 23.085 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 814.6915 28.141 44260127 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6904 28.028 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 402.3476 22.913 65094 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3507 22.658 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0523 0.767 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0566 3.857 9378 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 153.0419 1.222 65083 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0635 1.839 64956 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0542 1.692 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.037 4.857 101 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0835 2.037 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0588 3.583 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0747 5.76 12292 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 318.2556 20.803 92787 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0739 1.845 18189 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0474 2.864 978 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0428 4.96 3845 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.0735 2.189 688030 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0586 0.647 440015 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0461 4.668 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0639 4.682 70 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0902 4.56 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.09 4.563 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0586 0.647 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0792 0.729 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.06 4.107 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0864 1.819 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 459.1866 3.702 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0429 1.184 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0434 1.204 7405 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3555 24.648 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0747 5.766 385 ABRINE (CAS# 526-31-8); (M+H)+ 218.1071 3.595 160511 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1168 3.923 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.0545 0.716 190 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 427.0301 1.036 6022 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0646 1.095 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 427.0235 1.107 10238 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0588 3.583 196 ADP-RIBOSE (CAS# ); (M+H)+ 559.0714 0.935 33576 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0727 1.01 33576 ADPGLUCOSE (CAS# ); (M+H)+ 589.0836 0.99 16500 AHBA (CAS# 76045-71-1); (M+H)+ 153.0419 1.222 127115 ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] 89.048 1.238 5950 ALANINE (CAS# 56-41-7); (M+H)+ 89.0472 1.454 5950 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0647 1.691 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 260.0287 0.651 123912 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 146.0206 0.967 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2242 22.805 5280934 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 290.2245 19.853 5879 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 137.0473 4.998 227 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 312.3023 23.225 10467 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0309 1.145 54670067 ASPARTATE (CAS# 56-84-8); (M+H)+ 133.0374 0.69 5960 ASPARTATE (CAS# 56-84-8); (M+NA)+ 133.0377 0.629 5960 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.106 10.821 2266 BENZOIN (CAS# 119-53-9); (M+NA)+ 212.0854 13.183 667422 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0481 0.696 239 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1186 0.714 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0792 0.693 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0787 0.692 247 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2784 23.134 8343 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 498.109 0.707 90657696 BIURET (CAS# 108-19-0); (M+NA)+ 103.0374 0.847 7913 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 189.1007 9.518 85082 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0809 5.977 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0807 5.776 2519 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3326 22.742 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1082 0.603 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1186 0.714 294 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3555 24.648 5997 CHOLINE (CAS# 62-49-7); M+ 104.1074 0.665 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0659 0.702 1014 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 183.0661 0.631 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2544 22.775 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1124 3.96 688597 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 192.0289 0.679 311 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0275 1.056 311 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0963 0.723 9750 CMP (CAS# 63-37-6); (M+H)+ 323.0523 0.767 6131 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.1952 13.478 222786 CREATINE (CAS# 57-00-1); (M+H)+ 131.0697 0.692 586 CREATININE (CAS# 60-27-5); (M+H)+ 113.0584 0.69 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.0616 0.689 71309782 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 488.1078 0.718 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+ 488.1059 0.705 13804 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ 488.1078 0.703 13804 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0434 0.754 597 CYTOSINE (CAS# 71-30-7); (M+NA)+ 111.0435 0.73 597 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 179.0781 0.885 3034366 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+ 260.0298 0.66 5958 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 260.0296 0.651 5958 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 179.0781 0.885 3034366 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0891 0.559 6262 D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] 132.0896 0.554 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0645 0.714 90008 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1109 5.197 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1464 22.866 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+ 174.0181 0.649 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 174.015 0.827 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 392.2896 21.937 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2939 21.718 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 227.0927 1.241 13711 DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+ 687.1455 3.677 444485 DGMP (CAS# 902-04-5); (M+H)+ 347.0646 1.411 6994968 DUMP (CAS# 964-26-1); (2M+NA)+ 308.0397 0.879 65063 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.2544 22.775 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2583 22.867 637517 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 338.3215 23.523 5281116 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0576 0.615 222285 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1596 16.439 5870 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 141.0183 1.105 1015 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 785.1562 6.293 643975 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+ 785.156 6.287 643975 FOLIC ACID (CAS# 59-30-3); (M+H)+ 441.1404 5.951 6037 FOLIC ACID (CAS# 59-30-3); (M+NA)+ 441.1418 5.949 6037 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0638 0.672 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 182.0794 0.515 11850 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.061 1.004 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0625 0.996 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2242 22.805 5280933 GDPMANNOSE (CAS# ); (M+H)+ 605.0731 0.827 18396 GDPMANNOSE (CAS# ); (M+NA)+ 605.0761 0.814 18396 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 346.1389 8.576 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1424 8.58 6466 GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+ 195.0737 0.879 73563 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 259.0471 0.712 439217 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0645 0.715 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0638 0.672 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.054 0.695 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0535 0.67 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0685 0.631 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.0416 2.074 743 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1526 1.374 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1549 1.378 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 90.0325 1.677 79014 GLYCINE (CAS# 56-40-6); (M+H)+ 75.0321 0.676 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.311 20.351 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3145 20.35 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3114 18.643 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3181 21.644 115245 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] 433.3171 21.508 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.0498 1.015 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0924 1.851 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0925 1.82 6802 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 589.0836 0.99 451 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O] 363.055 1.051 6804 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0598 0.987 6804 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0587 0.703 12647 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0574 0.571 12647 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0581 5.758 1738 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0378 1.139 790 INDOLE (CAS# 120-72-9); (2M+NA)+ 117.0584 6.551 798 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0684 1.854 800 INOSINE (CAS# 58-63-9); (M+H)+ 268.0827 1.833 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0819 1.798 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.095 1.611 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0937 1.598 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1253 13.238 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1261 13.238 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0851 2.237 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0858 2.227 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0587 0.703 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0586 0.69 99289 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1105 0.615 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1063 0.645 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.105 0.667 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.068 0.706 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0703 0.62 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0891 0.559 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0849 3.676 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 138.046 5.427 227 LACTOSE (CAS# 63-42-3); (M+K)+ 342.1185 0.716 440995 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1186 0.714 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3886 23.55 246983 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2712 18.018 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.2691 17.961 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.095 1.629 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0947 1.63 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2275 20.73 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2297 20.773 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2292 20.535 5280492 LINOLEATE (CAS# 60-33-3); (M+NA)+ 280.2398 18.63 5280450 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2982 22.337 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.2257 15.295 3955 LUMICHROME (CAS# 1086-80-2); (M+H)+ 242.0827 11.006 5326566 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0814 11.016 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.106 0.558 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1058 0.572 5962 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 168.0427 1.901 86957 MALATE (CAS# 636-61-3); (M+NA)+ 134.0214 0.83 222656 MALEAMATE (CAS# 557-24-4); (M+H)+ 115.0263 0.718 5280451 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1186 0.714 439186 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 260.0296 0.651 439198 MELIBIOSE (CAS# 585-99-9); (M+K)+ 342.1185 0.716 440658 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1186 0.714 440658 MENAQUINONE (CAS# 11032-49-8); (M+H)+ 444.3018 24.403 5280374 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0514 1.015 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0793 0.888 94214 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1408 16.054 5281929 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0744 1.708 439230 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 148.0733 1.365 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0588 3.583 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0638 0.672 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0841 0.67 64969 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 221.0918 0.718 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 221.0918 0.718 53477792 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0601 4.111 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.062 4.11 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0543 0.86 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0535 0.758 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0525 0.675 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0581 1.448 88064 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1068 7.154 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 207.088 7.812 74839 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0904 7.785 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 221.0914 0.718 35717 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 309.1082 0.716 439197 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1062 0.698 439197 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1147 0.87 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0991 8.007 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0988 8 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.054 0.7 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0525 0.675 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.069 2.025 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0465 0.507 5570 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 339.2744 22.834 6436908 NAD (CAS# 53-84-9); (M+2H)+2 663.111 1.052 5893 NAD (CAS# 53-84-9); (M+H)+ 663.1093 1.037 5893 NAD (CAS# 53-84-9); (M+NA)+ 663.1081 1.022 5893 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0481 1.107 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 334.0535 0.718 14180 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0329 1.068 938 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1296 13.385 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0742 0.754 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0723 0.789 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0949 1.632 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0897 2.549 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0794 0.909 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0798 0.909 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1162 0.967 18230 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 185.0106 0.623 106 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ 185.0107 0.697 106 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ 185.0098 0.697 106 O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ 185.0098 0.668 68841 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0746 0.746 439406 OLEAMIDE (CAS# 301-02-0); (M+H)+ 281.2691 22.679 5283387 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2544 22.664 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2558 22.513 445639 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 345.1164 11.147 4594 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1279 1.238 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1549 1.378 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1526 1.374 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1186 0.714 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3356 21.401 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3346 21.403 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1111 3.3 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1113 3.302 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0647 4.37 4687 PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ 121.088 2.947 1001 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0791 2.549 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0792 2.551 6140 PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+ 211.0365 0.696 9548602 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.0272 4.863 1017 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 450.3495 26.311 4812 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0332 1.038 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0793 0.888 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0787 0.558 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0777 0.749 849 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 226.0972 2.084 1021 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1001 0.559 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 162.1 0.538 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2275 19.896 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0635 0.71 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0644 0.866 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2244 16.808 5280360 PTERIN (CAS# 2236-60-4); (M+H)+ 163.0503 1.726 73000 PURINE (CAS# 120-73-0); (M+H)+ 120.0425 1.122 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0588 1.09 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0598 2.059 1050 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ 247.0264 1.333 1051 PYRIDOXINE (CAS# 65-23-6); (M+H)+ 169.0741 1.168 1054 QUINATE (CAS# 77-95-2); (M+NA)+ 192.0641 0.779 6508 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0539 7.76 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.246 22.183 79050 RAFFINOSE (CAS# 512-69-6); (M+K)+ 504.1689 0.712 439242 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1714 0.716 439242 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.139 7.689 493570 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.14 7.689 493570 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1241 1.552 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1371 0.668 34755 SALICYLAMIDE (CAS# 65-45-2); (M+H)+ 137.0481 5.173 5147 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0481 0.696 1088 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1224 13.032 5192 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 247.9343 0.548 115119 SERINE (CAS# 56-45-1); (M+H)+ 105.042 1.019 617 SHIKIMATE (CAS# 138-59-0); (M+NA)+ 174.0538 0.6 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1032 0.714 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1577 0.564 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.2146 0.582 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2959 20.58 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2826 20.486 5280335 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 299.2809 20.485 5280335 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 299.2814 20.485 5280335 SQUALENE (CAS# 111-02-4); (M+K)+ 410.3936 24.373 5280370 STACHYOSE (CAS# 54261-98-2); (M+K)+ 666.2213 0.716 439531 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2228 0.72 439531 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0909 8.329 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1186 0.714 5988 SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+ 310.076 9.444 5323 TAURINE (CAS# 107-35-7); (M+H)+ 125.0155 0.809 1123 TAURINE (CAS# 107-35-7); (M+K)+ 125.0156 0.623 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0147 0.637 1123 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.3065 21.948 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 483.3017 22.02 439763 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0643 3.513 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0647 4.325 2153 THIAMIN (CAS# 59-43-8); M+ 265.1131 0.667 1130 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 265.1122 0.671 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0586 0.831 6288 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.1672 1.837 638678 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0581 0.647 5810 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0309 1.145 14925 TRYPTAMINE (CAS# 61-54-1); (M+H)+ 160.0992 3.879 1150 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.088 3.675 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0893 3.674 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 203.1071 2.715 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0738 1.35 6057 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] 607.084 0.999 23724461 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 607.0815 0.754 23724461 UNK_100.0012@0.7570007 100.0012 0.757 UNK_100.0016@0.5446503 100.0016 0.545 UNK_1002.5064@10.512392 1002.5064 10.512 UNK_1007.3734@8.384863 1007.3734 8.385 UNK_1012.6053@22.098167 1012.6053 22.098 UNK_1012.6053@22.316519 1012.6053 22.317 UNK_1016.9391@25.67517 1016.9391 25.675 UNK_1018.6804@23.409475 1018.6804 23.409 UNK_102.0473@2.5508137 102.0473 2.551 UNK_1028.6046@22.106327 1028.6046 22.106 UNK_1028.6112@22.69862 1028.6112 22.699 UNK_1028.6144@22.354372 1028.6144 22.354 UNK_103.046@1.0161676 103.046 1.016 UNK_103.0997@22.34303 103.0997 22.343 UNK_1030.5533@14.474404 1030.5533 14.474 UNK_1034.6772@23.079418 1034.6772 23.079 UNK_1046.5929@22.353294 1046.5929 22.353 UNK_1046.6041@22.553331 1046.6041 22.553 UNK_1052.6055@22.010021 1052.6055 22.01 UNK_1052.6162@22.244232 1052.6162 22.244 UNK_1054.6123@22.332054 1054.6123 22.332 UNK_1056.6233@22.330418 1056.6233 22.33 UNK_1056.6273@22.333153 1056.6273 22.333 UNK_1059.5615@8.343591 1059.5615 8.344 UNK_1062.7087@23.400805 1062.7087 23.401 UNK_1066.5813@22.33126 1066.5813 22.331 UNK_1066.5835@22.029762 1066.5835 22.03 UNK_1066.6241@19.897692 1066.6241 19.898 UNK_1070.6403@23.692442 1070.6403 23.692 UNK_1074.5778@14.717455 1074.5778 14.717 UNK_1075.044@9.534129 1075.044 9.534 UNK_1075.5446@9.5298815 1075.5446 9.53 UNK_1076.62@22.219252 1076.62 22.219 UNK_1078.698@23.074175 1078.698 23.074 UNK_1080.6654@22.53088 1080.6654 22.531 UNK_109.0015@0.5470802 109.0015 0.547 UNK_1106.7286@23.392038 1106.7286 23.392 UNK_1112.5696@22.144777 1112.5696 22.145 UNK_1113.1165@10.266903 1113.1165 10.267 UNK_1113.6158@10.262175 1113.6158 10.262 UNK_112.1@0.86833423 112.1 0.868 UNK_1122.7238@23.068987 1122.7238 23.069 UNK_113.0831@4.865649 113.0831 4.866 UNK_113.9815@0.5466878 113.9815 0.547 UNK_1134.6115@19.896627 1134.6115 19.897 UNK_1144.6687@22.33658 1144.6687 22.337 UNK_1146.5939@22.461926 1146.5939 22.462 UNK_1146.594@21.880558 1146.594 21.881 UNK_1146.6031@22.105066 1146.6031 22.105 UNK_115.0636@0.709194 115.0636 0.709 UNK_1150.7579@23.38392 1150.7579 23.384 UNK_1153.43@24.528315 1153.43 24.528 UNK_1164.591@22.042921 1164.591 22.043 UNK_1164.5924@22.04757 1164.5924 22.048 UNK_1164.5941@22.358711 1164.5941 22.359 UNK_1164.5955@22.372198 1164.5955 22.372 UNK_1166.7498@23.063505 1166.7498 23.064 UNK_1166.759@23.26428 1166.759 23.264 UNK_117.0794@0.9091297 117.0794 0.909 UNK_1172.0573@1.3897526 1172.0573 1.39 UNK_1172.318@2.8024676 1172.318 2.802 UNK_1174.7288@23.39363 1174.7288 23.394 UNK_118.0424@1.355167 118.0424 1.355 UNK_1188.2925@2.7978315 1188.2925 2.798 UNK_119.0586@0.7063452 119.0586 0.706 UNK_119.0737@2.5491686 119.0737 2.549 UNK_1194.784@23.378819 1194.784 23.379 UNK_121.0635@0.67904395 121.0635 0.679 UNK_1210.7736@23.058424 1210.7736 23.058 UNK_1218.7582@23.384068 1218.7582 23.384 UNK_122.0379@1.3498586 122.0379 1.35 UNK_122.0483@1.1104097 122.0483 1.11 UNK_123.0329@1.0680468 123.0329 1.068 UNK_123.0684@1.7422221 123.0684 1.742 UNK_1238.8104@23.366995 1238.8104 23.367 UNK_124.0526@2.532723 124.0526 2.533 UNK_124.9791@0.54205906 124.9791 0.542 UNK_125.0847@6.8875647 125.0847 6.888 UNK_1254.7905@22.863615 1254.7905 22.864 UNK_1254.8007@23.0568 1254.8007 23.057 UNK_126.0658@2.4121141 126.0658 2.412 UNK_1266.7139@22.376823 1266.7139 22.377 UNK_1270.7145@23.492495 1270.7145 23.492 UNK_1276.583@10.438285 1276.583 10.438 UNK_1276.5895@10.208525 1276.5895 10.209 UNK_1282.8326@23.359465 1282.8326 23.359 UNK_1284.6344@8.741979 1284.6344 8.742 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UNK_468.3258@23.774773 468.3258 23.775 UNK_468.352@23.860939 468.352 23.861 UNK_468.3543@23.337404 468.3543 23.337 UNK_469.1375@1.2356815 469.1375 1.236 UNK_469.2783@18.788755 469.2783 18.789 UNK_470.1194@22.500725 470.1194 22.501 UNK_470.1253@18.308132 470.1253 18.308 UNK_470.1264@16.546776 470.1264 16.547 UNK_470.3227@22.495668 470.3227 22.496 UNK_470.3495@22.989332 470.3495 22.989 UNK_470.4792@23.060589 470.4792 23.061 UNK_471.2965@20.350254 471.2965 20.35 UNK_471.3338@21.484215 471.3338 21.484 UNK_472.1931@12.337374 472.1931 12.337 UNK_472.2497@21.956926 472.2497 21.957 UNK_472.3157@27.642614 472.3157 27.643 UNK_472.3331@22.387724 472.3331 22.388 UNK_472.3442@23.107351 472.3442 23.107 UNK_473.2434@16.547487 473.2434 16.547 UNK_473.2658@18.507994 473.2658 18.508 UNK_474.3249@21.272852 474.3249 21.273 UNK_474.3278@22.711908 474.3278 22.712 UNK_474.3567@17.393936 474.3567 17.394 UNK_475.2718@22.30661 475.2718 22.307 UNK_475.2965@9.539197 475.2965 9.539 UNK_475.3025@22.18607 475.3025 22.186 UNK_476.1432@16.549744 476.1432 16.55 UNK_476.169@3.30115 476.169 3.301 UNK_476.3539@23.432678 476.3539 23.433 UNK_477.2888@22.135265 477.2888 22.135 UNK_477.3127@20.51376 477.3127 20.514 UNK_479.1558@3.4561284 479.1558 3.456 UNK_479.3071@22.329597 479.3071 22.33 UNK_480.254@9.537694 480.254 9.538 UNK_480.3461@19.898045 480.3461 19.898 UNK_480.3916@12.381339 480.3916 12.381 UNK_480.3942@24.203257 480.3942 24.203 UNK_481.3174@22.06483 481.3174 22.065 UNK_481.3521@22.630499 481.3521 22.63 UNK_482.1157@3.5449836 482.1157 3.545 UNK_482.1843@3.3272183 482.1843 3.327 UNK_482.3417@23.88141 482.3417 23.881 UNK_483.1108@0.73259306 483.1108 0.733 UNK_483.1109@1.4142431 483.1109 1.414 UNK_483.2573@19.128904 483.2573 19.129 UNK_484.1044@22.242666 484.1044 22.243 UNK_484.1411@19.29246 484.1411 19.292 UNK_484.1814@22.742554 484.1814 22.743 UNK_484.2626@22.46382 484.2626 22.464 UNK_484.3507@23.589619 484.3507 23.59 UNK_484.3558@23.065624 484.3558 23.066 UNK_485.2771@16.548 485.2771 16.548 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59-00-7); (M+H)+ 205.0377 4.682 5699 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 150.0526 2.004 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1123 3.96 449093